2,3-difluoro-4-methylsulfonylbenzonitrile

C8H5F2NO2S — CID 117308866

IUPAC2,3-difluoro-4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C8H5F2NO2S/c1-14(12,13)6-3-2-5(4-11)7(9)8(6)10/h2-3H,1H3
InChIKeyDUJCVUUUPGNSRZ-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.24
Rot. Bonds1

About 2,3-difluoro-4-methylsulfonylbenzonitrile

2,3-difluoro-4-methylsulfonylbenzonitrile (PubChem CID 117308866) has the molecular formula C8H5F2NO2S and a molecular weight of 217.20 g/mol. Its IUPAC name is 2,3-difluoro-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-methylsulfonylbenzonitrile
PubChem CID117308866
Molecular FormulaC8H5F2NO2S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name2,3-difluoro-4-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C8H5F2NO2S/c1-14(12,13)6-3-2-5(4-11)7(9)8(6)10/h2-3H,1H3
InChIKeyDUJCVUUUPGNSRZ-UHFFFAOYSA-N
XLogP1.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-3-methylsulfonylbenzonitrile
CID 83410618
4-cyano-3-fluoro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118844619
4-cyano-3-fluoro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118839285
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 107933888
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
(2,3-difluoro-4-methylsulfonylphenyl)methanamine
CID 117315311
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
4-chloro-2,3-difluorobenzonitrile
CID 67940983
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272
4-methyl-5-methylsulfonylbenzene-1,2-dicarbonitrile
CID 22095870
4-cyano-2-fluoro-3-(trifluoromethyl)benzenesulfonyl chloride
CID 118816589

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-methylsulfonylbenzonitrile?
The IUPAC name of 2,3-difluoro-4-methylsulfonylbenzonitrile (CID 117308866) is 2,3-difluoro-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 2,3-difluoro-4-methylsulfonylbenzonitrile?
The canonical SMILES for 2,3-difluoro-4-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-methylsulfonylbenzonitrile?
The InChIKey is DUJCVUUUPGNSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2S/c1-14(12,13)6-3-2-5(4-11)7(9)8(6)10/h2-3H,1H3.
What are the key properties of 2,3-difluoro-4-methylsulfonylbenzonitrile?
2,3-difluoro-4-methylsulfonylbenzonitrile has a molecular weight of 217.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 117308866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).